2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

C14H13ClN2O2S — CID 155559156

IUPAC2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CC1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2O2S/c15-9-3-1-2-8(6-9)12(18)14-17-11(7-20-14)13(19)16-10-4-5-10/h1-3,6-7,10,12,18H,4-5H2,(H,16,19)
InChIKeySOIANSKNPRGMDV-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.77
Rot. Bonds4

About 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (PubChem CID 155559156) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
PubChem CID155559156
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CC1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2O2S/c15-9-3-1-2-8(6-9)12(18)14-17-11(7-20-14)13(19)16-10-4-5-10/h1-3,6-7,10,12,18H,4-5H2,(H,16,19)
InChIKeySOIANSKNPRGMDV-UHFFFAOYSA-N
XLogP2.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
CID 44441229
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
CID 44441228
N-cyclopropyl-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155510442
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 155562294
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 155565757
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 155569132
1-[2-(3-Chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 51083081
1-[2-(3-Chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084048
1-[2-(3-Chlorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 53501918
2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 71448032
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 155560325
N-[(R)-2-(o-chlorophenyl)-2-methoxyethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99876137

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (CID 155559156) is 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is O=C(NC1CC1)c1csc(C(O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
The InChIKey is SOIANSKNPRGMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-9-3-1-2-8(6-9)12(18)14-17-11(7-20-14)13(19)16-10-4-5-10/h1-3,6-7,10,12,18H,4-5H2,(H,16,19).
What are the key properties of 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?
2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide has a molecular weight of 308.79 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155559156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).